(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol

C27H38OS — CID 10001628

IUPAC(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol
SMILESCCCCCCCCCC/C=C(\Sc1ccccc1)C(O)CCc1ccccc1
InChIInChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-9-16-21-27(29-25-19-14-11-15-20-25)26(28)23-22-24-17-12-10-13-18-24/h10-15,17-21,26,28H,2-9,16,22-23H2,1H3/b27-21-
InChIKeyYLKHVLJHLSQCJT-MEFGMAGPSA-N
MW410.67 g/mol
LogP8.19
Rot. Bonds15

About (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol

(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol (PubChem CID 10001628) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol.

Molecular Properties

Compound Name(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol
PubChem CID10001628
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol
SMILESCCCCCCCCCC/C=C(\Sc1ccccc1)C(O)CCc1ccccc1
InChIInChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-9-16-21-27(29-25-19-14-11-15-20-25)26(28)23-22-24-17-12-10-13-18-24/h10-15,17-21,26,28H,2-9,16,22-23H2,1H3/b27-21-
InChIKeyYLKHVLJHLSQCJT-MEFGMAGPSA-N
XLogP8.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-1,7-diphenylhepta-4,6-dien-3-ol
CID 13347322
[2-(Phenylsulfanyl)phenyl]methanol
CID 12682368
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
(3R)-1,7-diphenyl-(4E,6E)-4,6-heptadien-3-ol
CID 44560847
(3S,4E,6E)-1,7-diphenylhepta-4,6-dien-3-ol
CID 5324474
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
p-(Phenylthio)benzyl alcohol
CID 80593
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol
CID 131752974
1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
CID 49866166
1-(4-Phenylsulfanylphenyl)ethanol
CID 238613

Frequently Asked Questions

What is the IUPAC name of (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol?
The IUPAC name of (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol (CID 10001628) is (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol.
What is the SMILES notation for (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol?
The canonical SMILES for (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol is CCCCCCCCCC/C=C(\Sc1ccccc1)C(O)CCc1ccccc1.
What is the InChIKey of (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol?
The InChIKey is YLKHVLJHLSQCJT-MEFGMAGPSA-N. The full InChI is InChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-9-16-21-27(29-25-19-14-11-15-20-25)26(28)23-22-24-17-12-10-13-18-24/h10-15,17-21,26,28H,2-9,16,22-23H2,1H3/b27-21-.
What are the key properties of (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol?
(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol has a molecular weight of 410.67 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol is sourced from PubChem (CID 10001628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).